2-[5-(5-fluoro-2-methoxyphenyl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethyl-λ4-sulfane

C16H22FN3O4S — CID 131982982

IUPAC2-[5-(5-fluoro-2-methoxyphenyl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethyl-λ4-sulfane
SMILESCOc1ccc(F)cc1-c1c([N+](=O)[O-])cnn1CCOCS(C)(C)C
InChIInChI=1S/C16H22FN3O4S/c1-23-15-6-5-12(17)9-13(15)16-14(20(21)22)10-18-19(16)7-8-24-11-25(2,3)4/h5-6,9-10H,7-8,11H2,1-4H3
InChIKeyHNSDDKJDZGYYEL-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.27
Rot. Bonds8

About 2-[5-(5-fluoro-2-methoxyphenyl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethyl-λ4-sulfane

2-[5-(5-fluoro-2-methoxyphenyl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethyl-λ4-sulfane (PubChem CID 131982982) has the molecular formula C16H22FN3O4S and a molecular weight of 371.43 g/mol. Its IUPAC name is 2-[5-(5-fluoro-2-methoxyphenyl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethyl-λ4-sulfane.

Molecular Properties

Compound Name2-[5-(5-fluoro-2-methoxyphenyl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethyl-λ4-sulfane
PubChem CID131982982
Molecular FormulaC16H22FN3O4S
Molecular Weight371.43 g/mol
Exact Mass371.13
IUPAC Name2-[5-(5-fluoro-2-methoxyphenyl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethyl-λ4-sulfane
SMILESCOc1ccc(F)cc1-c1c([N+](=O)[O-])cnn1CCOCS(C)(C)C
InChIInChI=1S/C16H22FN3O4S/c1-23-15-6-5-12(17)9-13(15)16-14(20(21)22)10-18-19(16)7-8-24-11-25(2,3)4/h5-6,9-10H,7-8,11H2,1-4H3
InChIKeyHNSDDKJDZGYYEL-UHFFFAOYSA-N
XLogP3.27
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[5-(5-fluoro-2-methoxyphenyl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethyl-λ4-sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-morpholin-4-ylmethanimine
CID 6880447
N-[(E)-{4-methoxy-3-[(4-nitro-1H-pyrazol-1-yl)methyl]phenyl}methylidene]morpholin-4-amine
CID 6882087
3-(2-Methoxyphenyl)-1-(2-nitrophenyl)pyrazole
CID 15956822
5-(2-Methoxyphenyl)-1-(2-nitrophenyl)pyrazole
CID 15956823
(2S)-1-methoxy-N-[(2-methoxyphenyl)methyl]-N-[(2-methylpyrazol-3-yl)methyl]propan-2-amine
CID 164637266
4-Fluoro-5-(2-methoxy-5-nitro-phenyl)-1-methyl-1H-pyrazole
CID 23139430
5-(5-fluoro-2-methoxyphenyl)-1-(2-((trimethylsilyl)methoxy)ethyl)-1H-pyrazol-4-amine
CID 66850698
5-(5-fluoro-2-methoxyphenyl)-4-nitro-1-(2-((trimethylsilyl)methoxy)ethyl)-1H-pyrazole
CID 66850948
3,5-Dimethyl-4-nitro-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazole
CID 118171055
1-[(4-Methoxyphenyl)methyl]-4-nitro-3-(trifluoromethyl)pyrazole
CID 118678592
4-Fluoro-1-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)pyrazole
CID 121272093
5-(5-chloro-2-difluoromethoxyphenyl)-4-nitro-1-(2-trimethylsilanylethoxymethyl)-1H-pyrazole
CID 123824227

Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-fluoro-2-methoxyphenyl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethyl-λ4-sulfane?
The IUPAC name of 2-[5-(5-fluoro-2-methoxyphenyl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethyl-λ4-sulfane (CID 131982982) is 2-[5-(5-fluoro-2-methoxyphenyl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethyl-λ4-sulfane.
What is the SMILES notation for 2-[5-(5-fluoro-2-methoxyphenyl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethyl-λ4-sulfane?
The canonical SMILES for 2-[5-(5-fluoro-2-methoxyphenyl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethyl-λ4-sulfane is COc1ccc(F)cc1-c1c([N+](=O)[O-])cnn1CCOCS(C)(C)C.
What is the InChIKey of 2-[5-(5-fluoro-2-methoxyphenyl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethyl-λ4-sulfane?
The InChIKey is HNSDDKJDZGYYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O4S/c1-23-15-6-5-12(17)9-13(15)16-14(20(21)22)10-18-19(16)7-8-24-11-25(2,3)4/h5-6,9-10H,7-8,11H2,1-4H3.
What are the key properties of 2-[5-(5-fluoro-2-methoxyphenyl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethyl-λ4-sulfane?
2-[5-(5-fluoro-2-methoxyphenyl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethyl-λ4-sulfane has a molecular weight of 371.43 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-fluoro-2-methoxyphenyl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethyl-λ4-sulfane is sourced from PubChem (CID 131982982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).